4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile

C24H26N6O3 — CID 167429357

IUPAC4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-c2ccc([C@H](O)CN)cn2)cc(N2CCO[C@@H](C)C2)n1
InChIInChI=1S/C24H26N6O3/c1-15-14-30(7-8-32-15)23-10-24(29-16(2)28-23)33-22-9-17(11-25)3-5-19(22)20-6-4-18(13-27-20)21(31)12-26/h3-6,9-10,13,15,21,31H,7-8,12,14,26H2,1-2H3/t15-,21+/m0/s1
InChIKeyHYYAHWYNFWSPIM-YCRPNKLZSA-N
MW446.51 g/mol
LogP2.73
Rot. Bonds6

About 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile

4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 167429357) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile
PubChem CID167429357
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-c2ccc([C@H](O)CN)cn2)cc(N2CCO[C@@H](C)C2)n1
InChIInChI=1S/C24H26N6O3/c1-15-14-30(7-8-32-15)23-10-24(29-16(2)28-23)33-22-9-17(11-25)3-5-19(22)20-6-4-18(13-27-20)21(31)12-26/h3-6,9-10,13,15,21,31H,7-8,12,14,26H2,1-2H3/t15-,21+/m0/s1
InChIKeyHYYAHWYNFWSPIM-YCRPNKLZSA-N
XLogP2.73
TPSA130.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-(2-amino-1-hydroxyethyl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429138
4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429981
4-[5-(2-amino-1-hydroxyethyl)-2-pyridinyl]-3-(3-cyclobutyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429049
4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429231
4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile
CID 175405974
4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[(2-methyl-6-pyrimidin-2-yl-4-pyridinyl)oxy]benzonitrile
CID 167429922
4-[5-(1-aminoethyl)-2-pyridinyl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)oxy]benzonitrile
CID 167429814
(1R)-2-amino-1-[6-[4-chloro-2-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)oxy]phenyl]-3-pyridinyl]ethanol
CID 167429326
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
CID 156891645
4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429297
2-methyl-6-(2-methylmorpholin-4-yl)pyrimidin-4-amine
CID 80764461
4-[4-[(1S)-2-amino-1-hydroxyethyl]-1,3-thiazol-2-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile
CID 167429422

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile (CID 167429357) is 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile is Cc1nc(Oc2cc(C#N)ccc2-c2ccc([C@H](O)CN)cn2)cc(N2CCO[C@@H](C)C2)n1.
What is the InChIKey of 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is HYYAHWYNFWSPIM-YCRPNKLZSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-15-14-30(7-8-32-15)23-10-24(29-16(2)28-23)33-22-9-17(11-25)3-5-19(22)20-6-4-18(13-27-20)21(31)12-26/h3-6,9-10,13,15,21,31H,7-8,12,14,26H2,1-2H3/t15-,21+/m0/s1.
What are the key properties of 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile?
4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 446.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 167429357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).